Publisher review:Ghemical is computational chemistry package. Ghemical is computational chemistry package. Ghemical is implemented using the C programming language, and it has a graphical user interface which utilizes the OpenGL graphics interface and the multiplatform widget GTK library. Here are some features of the program:
- Compute energy and gradient using :
- quantum mechanical methods
- Ab Initio methods provided by MPQC.
- Semi-Empirical methods provided by MOPAC7.
- molecular mechanics methods
- all-atom MM methods (Tripos 5.2 others).
- coarse-grained MM for protein molecules.
- optional distance constraints can be applied in MM calculations.
- Options for studying a molecular system using :
- Geometry Optimization.
- Molecular Dynamics.
- Conformational Searching :
- Random Search.
- Systematic Search.
- Monte Carlo Search.
- Other options for QM methods :
- Stationary State Search.
- Transition State Search.
- Population Analysis.
- Interfaces to external programs :
- GAMESS.
- Many file import/export features provided by OpenBabel.
- OpenGL graphics presentations :
- molecular graphics presentations :
- Ball-And-Stick.
- Van der Waals.
- Cylinders.
- Wireframe.
- molecular editing tools :
- add and remove atoms and bonds.
- add or remove Hydrogens automatically.
- sequence builder and identifier :
- protein sequences.
- nucleic acid sequences.
- measurement tools for measuring :
- distances.
- angles.
- torsions.
- visualization options :
- colored planes.
- colored surfaces.
- volume rendering.
- protein ribbon models.
- interactive graphing options :
- Energy vs. torsion plot.
- Energy vs. 2 torsions plot.
- energy level diagram plot.
- reaction coordinate plot.
- "Project View" for viewing/editing the model and related information.
- Text window for text-formatted output and logging, and a text command parser/interpreter.
- Molecular Weight calculator.
- MD Trajectory file viewer.
Requirements: · libghemical-2.00 · OpenBabel-2.0.0 (optional) · glib-2.6.0 · gtk+-2.4.0 · gtkglext-1.0.5 · libglade-2.4.0
Ghemical 2.0 is a C/C++ script for Chat Scripts scripts design by Tommi Hassinen.
It runs on following operating system: Linux / BSD.
Operating system:Linux / BSD
Ghemical 2.0 script details 
